3-amino-4-(2-ethoxyanilino)benzoic acid

C15H16N2O3 — CID 5155036

IUPAC3-amino-4-(2-ethoxyanilino)benzoic acid
SMILESCCOc1ccccc1Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H16N2O3/c1-2-20-14-6-4-3-5-13(14)17-12-8-7-10(15(18)19)9-11(12)16/h3-9,17H,2,16H2,1H3,(H,18,19)
InChIKeyJJBFNDQEXAVKND-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.11
Rot. Bonds5

About 3-amino-4-(2-ethoxyanilino)benzoic acid

3-amino-4-(2-ethoxyanilino)benzoic acid (PubChem CID 5155036) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-amino-4-(2-ethoxyanilino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-ethoxyanilino)benzoic acid
PubChem CID5155036
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-amino-4-(2-ethoxyanilino)benzoic acid
SMILESCCOc1ccccc1Nc1ccc(C(=O)O)cc1N
InChIInChI=1S/C15H16N2O3/c1-2-20-14-6-4-3-5-13(14)17-12-8-7-10(15(18)19)9-11(12)16/h3-9,17H,2,16H2,1H3,(H,18,19)
InChIKeyJJBFNDQEXAVKND-UHFFFAOYSA-N
XLogP3.11
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-ethoxyanilino)benzoic acid?
The IUPAC name of 3-amino-4-(2-ethoxyanilino)benzoic acid (CID 5155036) is 3-amino-4-(2-ethoxyanilino)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-ethoxyanilino)benzoic acid?
The canonical SMILES for 3-amino-4-(2-ethoxyanilino)benzoic acid is CCOc1ccccc1Nc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-ethoxyanilino)benzoic acid?
The InChIKey is JJBFNDQEXAVKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-20-14-6-4-3-5-13(14)17-12-8-7-10(15(18)19)9-11(12)16/h3-9,17H,2,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-(2-ethoxyanilino)benzoic acid?
3-amino-4-(2-ethoxyanilino)benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-ethoxyanilino)benzoic acid is sourced from PubChem (CID 5155036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).